Xiang-Hui Zhang

Fe(III)–Superoxo σ-Addition and PCET-Driven L-DOPA 4,5-Cleavage by the Nonheme Enzyme Bv DOD in the Biosynthesis Pathway of Betalamic Acid

4,5-DOPA extradiol dioxygenase (BvDOD) catalyzes the ring cleavage of L-DOPA to generate betalamic acid. Although BvDOD shows a similar fold as those of other extradiol dioxygenases, it utilizes an atypical Fe-coordinate active site. Here, we constructed a reactant model and performed MD and QM/MM calculations to exp...